#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/10/2221029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221029
loop_
_publ_author_name
'Gopal, Veshal'
'Bhadbhade, Mohan'
'Chan, Daniel Shiu Hin'
'Leu, Chao-wei'
'Black, David StC'
'Kumar, Naresh'
_publ_section_title
;
 2-Bromo-5,7-dimethoxy-4-phenylquinoline
;
_journal_coeditor_code           CI2767
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o635
_journal_paper_doi               10.1107/S160053680900587X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H14 Br N O2'
_chemical_formula_moiety         'C17 H14 Br N O2'
_chemical_formula_sum            'C17 H14 Br N O2'
_chemical_formula_weight         344.20
_chemical_name_systematic
;
2-Bromo-5,7-dimethoxy-4-phenylquinoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.4990(10)
_cell_angle_beta                 95.1540(10)
_cell_angle_gamma                91.8380(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7698(2)
_cell_length_b                   9.9799(3)
_cell_length_c                   14.8076(4)
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.39
_cell_volume                     1434.22(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.6262
_exptl_absorpt_correction_T_min  0.4007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4648
_reflns_number_total             5008
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2767.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221029
_cod_database_fobs_code          2221029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1A -0.09830(2) 0.72553(2) 0.551387(13) 0.02782(11) Uani d . 1 . .
N N1A 0.06082(17) 0.81444(17) 0.42221(11) 0.0205(4) Uani d . 1 . .
C C2A -0.0207(2) 0.7146(2) 0.43692(13) 0.0202(4) Uani d . 1 . .
C C3A -0.0501(2) 0.5984(2) 0.38082(14) 0.0223(4) Uani d . 1 . .
C C4A 0.01131(19) 0.5845(2) 0.29994(13) 0.0185(4) Uani d . 1 . .
C C5A 0.15706(19) 0.70379(19) 0.19273(13) 0.0176(4) Uani d . 1 . .
C C6A 0.24532(19) 0.8091(2) 0.18021(13) 0.0182(4) Uani d . 1 . .
C C7A 0.27300(19) 0.91362(19) 0.24867(13) 0.0197(4) Uani d . 1 . .
C C8A 0.2096(2) 0.9153(2) 0.32701(13) 0.0204(4) Uani d . 1 . .
C C9A 0.11985(19) 0.80637(19) 0.34132(13) 0.0186(4) Uani d . 1 . .
C C10A 0.09499(19) 0.69426(19) 0.27681(13) 0.0178(4) Uani d . 1 . .
C C11A -0.0078(2) 0.4498(2) 0.25100(13) 0.0190(4) Uani d . 1 . .
C C12A -0.1389(2) 0.3890(2) 0.23443(13) 0.0220(4) Uani d . 1 . .
C C13A -0.1566(2) 0.2565(2) 0.20000(15) 0.0265(5) Uani d . 1 . .
C C14A -0.0440(2) 0.1825(2) 0.18294(14) 0.0265(5) Uani d . 1 . .
C C15A 0.0871(2) 0.2423(2) 0.19786(13) 0.0236(4) Uani d . 1 . .
C C16A 0.1057(2) 0.3744(2) 0.23107(13) 0.0196(4) Uani d . 1 . .
C C17A 0.1870(2) 0.6020(3) 0.04572(15) 0.0267(5) Uani d . 1 . .
C C18A 0.4127(2) 1.1078(2) 0.29986(15) 0.0262(5) Uani d . 1 . .
O O1A 0.11992(14) 0.60380(14) 0.12739(9) 0.0216(3) Uani d . 1 . .
O O2A 0.36495(15) 1.01016(14) 0.22783(10) 0.0231(3) Uani d . 1 . .
Br Br1B 0.55112(2) 0.694767(19) 0.898615(13) 0.02541(11) Uani d . 1 . .
N N1B 0.54825(17) 0.51735(17) 0.74864(11) 0.0187(4) Uani d . 1 . .
C C2B 0.50047(19) 0.53079(19) 0.82786(13) 0.0183(4) Uani d . 1 . .
C C3B 0.4198(2) 0.4360(2) 0.86636(14) 0.0191(4) Uani d . 1 . .
C C4B 0.38014(19) 0.3180(2) 0.81667(13) 0.0169(4) Uani d . 1 . .
C C5B 0.37631(19) 0.19046(19) 0.66232(13) 0.0183(4) Uani d . 1 . .
C C6B 0.4281(2) 0.1790(2) 0.57944(14) 0.0205(4) Uani d . 1 . .
C C7B 0.5251(2) 0.2767(2) 0.55562(13) 0.0200(4) Uani d . 1 . .
C C8B 0.5642(2) 0.3868(2) 0.61213(14) 0.0193(4) Uani d . 1 . .
C C9B 0.51012(19) 0.40097(19) 0.69749(13) 0.0175(4) Uani d . 1 . .
C C10B 0.42110(19) 0.30043(19) 0.72675(13) 0.0173(4) Uani d . 1 . .
C C11B 0.30626(19) 0.2160(2) 0.86651(12) 0.0161(4) Uani d . 1 . .
C C12B 0.1834(2) 0.2501(2) 0.90227(13) 0.0185(4) Uani d . 1 . .
C C13B 0.1267(2) 0.1686(2) 0.96236(14) 0.0223(4) Uani d . 1 . .
C C14B 0.1912(2) 0.0542(2) 0.98908(14) 0.0228(4) Uani d . 1 . .
C C15B 0.3122(2) 0.0188(2) 0.95183(14) 0.0218(4) Uani d . 1 . .
C C16B 0.36828(19) 0.0984(2) 0.89061(13) 0.0192(4) Uani d . 1 . .
C C17B 0.2224(2) 0.0005(2) 0.62431(15) 0.0236(4) Uani d . 1 . .
C C18B 0.6704(2) 0.3438(2) 0.44447(16) 0.0266(5) Uani d . 1 . .
O O1B 0.28035(15) 0.10469(14) 0.68888(9) 0.0238(3) Uani d . 1 . .
O O2B 0.57054(16) 0.25043(15) 0.47225(9) 0.0276(3) Uani d . 1 . .
H H3A -0.102(3) 0.527(3) 0.3972(17) 0.030(7) Uiso d . 1 . .
H H6A 0.290(2) 0.816(2) 0.1237(16) 0.020(5) Uiso d . 1 . .
H H8A 0.220(2) 0.987(3) 0.3705(16) 0.026(6) Uiso d . 1 . .
H H16A 0.193(2) 0.414(2) 0.2432(15) 0.021(6) Uiso d . 1 . .
H H14A -0.053(2) 0.098(3) 0.1641(16) 0.027(6) Uiso d . 1 . .
H H13A -0.241(3) 0.218(3) 0.1921(19) 0.038(7) Uiso d . 1 . .
H H15A 0.163(3) 0.187(3) 0.1838(16) 0.033(6) Uiso d . 1 . .
H H3B 0.394(2) 0.452(2) 0.9274(17) 0.027(6) Uiso d . 1 . .
H H8B 0.622(2) 0.455(2) 0.5995(15) 0.021(6) Uiso d . 1 . .
H H12B 0.140(2) 0.327(2) 0.8887(13) 0.010(5) Uiso d . 1 . .
H H13B 0.051(3) 0.194(3) 0.9858(18) 0.038(7) Uiso d . 1 . .
H H16B 0.451(2) 0.079(2) 0.8690(15) 0.020(5) Uiso d . 1 . .
H H15B 0.363(2) -0.057(3) 0.9700(16) 0.026(6) Uiso d . 1 . .
H H6B 0.406(2) 0.113(2) 0.5367(17) 0.024(6) Uiso d . 1 . .
H H12A -0.217(3) 0.436(2) 0.2490(15) 0.029(6) Uiso d . 1 . .
H H181 0.480(3) 1.150(3) 0.2743(19) 0.038(7) Uiso d . 1 . .
H H182 0.340(3) 1.171(3) 0.3149(17) 0.033(7) Uiso d . 1 . .
H H183 0.444(2) 1.058(2) 0.3530(17) 0.027(6) Uiso d . 1 . .
H H171 0.163(2) 0.683(2) 0.0128(16) 0.022(5) Uiso d . 1 . .
H H172 0.152(3) 0.531(3) 0.012(2) 0.042(7) Uiso d . 1 . .
H H173 0.283(3) 0.593(3) 0.0583(17) 0.028(6) Uiso d . 1 . .
H H282 0.748(3) 0.348(3) 0.4829(18) 0.032(7) Uiso d . 1 . .
H H281 0.634(2) 0.429(3) 0.4422(15) 0.023(6) Uiso d . 1 . .
H H283 0.688(3) 0.308(3) 0.3863(19) 0.032(7) Uiso d . 1 . .
H H273 0.156(3) -0.042(3) 0.6514(19) 0.043(8) Uiso d . 1 . .
H H272 0.298(3) -0.065(3) 0.6064(16) 0.034(6) Uiso d . 1 . .
H H271 0.177(2) 0.035(2) 0.5686(17) 0.027(6) Uiso d . 1 . .
H H14B 0.151(2) 0.000(2) 1.0286(16) 0.022(6) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A N1A C9A . . 116.40(17) ?
N1A C2A C3A . . 126.61(18) ?
N1A C2A Br1A . . 115.79(15) ?
C3A C2A Br1A . . 117.47(15) ?
C4A C3A C2A . . 118.63(19) ?
C4A C3A H3A . . 118.2(16) ?
C2A C3A H3A . . 123.0(16) ?
C3A C4A C10A . . 117.62(18) ?
C3A C4A C11A . . 115.29(18) ?
C10A C4A C11A . . 126.82(17) ?
O1A C5A C6A . . 123.19(17) ?
O1A C5A C10A . . 115.72(16) ?
C6A C5A C10A . . 121.07(18) ?
C5A C6A C7A . . 120.33(17) ?
C5A C6A H6A . . 122.2(13) ?
C7A C6A H6A . . 117.5(13) ?
C8A C7A O2A . . 124.71(18) ?
C8A C7A C6A . . 121.31(18) ?
O2A C7A C6A . . 113.98(16) ?
C7A C8A C9A . . 118.89(18) ?
C7A C8A H8A . . 122.6(14) ?
C9A C8A H8A . . 118.5(14) ?
N1A C9A C8A . . 115.57(17) ?
N1A C9A C10A . . 122.43(17) ?
C8A C9A C10A . . 121.98(17) ?
C4A C10A C9A . . 118.10(17) ?
C4A C10A C5A . . 125.79(18) ?
C9A C10A C5A . . 116.11(17) ?
C12A C11A C16A . . 118.49(19) ?
C12A C11A C4A . . 120.08(18) ?
C16A C11A C4A . . 120.93(17) ?
C13A C12A C11A . . 120.8(2) ?
C13A C12A H12A . . 118.8(14) ?
C11A C12A H12A . . 120.3(14) ?
C14A C13A C12A . . 120.2(2) ?
C14A C13A H13A . . 120.2(18) ?
C12A C13A H13A . . 119.6(18) ?
C13A C14A C15A . . 119.7(2) ?
C13A C14A H14A . . 121.3(15) ?
C15A C14A H14A . . 119.1(15) ?
C16A C15A C14A . . 120.6(2) ?
C16A C15A H15A . . 122.8(15) ?
C14A C15A H15A . . 116.6(15) ?
C15A C16A C11A . . 120.26(19) ?
C15A C16A H16A . . 121.2(14) ?
C11A C16A H16A . . 118.4(14) ?
O1A C17A H171 . . 109.2(13) ?
O1A C17A H172 . . 106.1(18) ?
H171 C17A H172 . . 108(2) ?
O1A C17A H173 . . 110.7(15) ?
H171 C17A H173 . . 114(2) ?
H172 C17A H173 . . 109(2) ?
O2A C18A H181 . . 100.4(18) ?
O2A C18A H182 . . 112.2(15) ?
H181 C18A H182 . . 111(2) ?
O2A C18A H183 . . 107.3(14) ?
H181 C18A H183 . . 114(2) ?
H182 C18A H183 . . 111(2) ?
C5A O1A C17A . . 118.03(16) ?
C7A O2A C18A . . 116.35(16) ?
C2B N1B C9B . . 116.28(17) ?
N1B C2B C3B . . 126.12(18) ?
N1B C2B Br1B . . 116.34(14) ?
C3B C2B Br1B . . 117.52(14) ?
C4B C3B C2B . . 118.86(18) ?
C4B C3B H3B . . 120.4(15) ?
C2B C3B H3B . . 120.7(15) ?
C3B C4B C10B . . 117.97(18) ?
C3B C4B C11B . . 115.31(17) ?
C10B C4B C11B . . 126.54(17) ?
O1B C5B C6B . . 123.94(18) ?
O1B C5B C10B . . 115.64(16) ?
C6B C5B C10B . . 120.40(18) ?
C5B C6B C7B . . 120.30(19) ?
C5B C6B H6B . . 125.0(15) ?
C7B C6B H6B . . 114.7(15) ?
O2B C7B C8B . . 124.74(19) ?
O2B C7B C6B . . 113.86(18) ?
C8B C7B C6B . . 121.38(19) ?
C7B C8B C9B . . 118.94(19) ?
C7B C8B H8B . . 125.6(15) ?
C9B C8B H8B . . 115.4(15) ?
N1B C9B C8B . . 115.72(17) ?
N1B C9B C10B . . 122.91(17) ?
C8B C9B C10B . . 121.37(17) ?
C9B C10B C4B . . 117.57(17) ?
C9B C10B C5B . . 117.28(17) ?
C4B C10B C5B . . 125.13(18) ?
C16B C11B C12B . . 119.27(18) ?
C16B C11B C4B . . 120.99(17) ?
C12B C11B C4B . . 118.87(17) ?
C13B C12B C11B . . 119.92(19) ?
C13B C12B H12B . . 118.0(13) ?
C11B C12B H12B . . 122.0(13) ?
C12B C13B C14B . . 120.80(19) ?
C12B C13B H13B . . 118.1(18) ?
C14B C13B H13B . . 121.0(18) ?
C13B C14B C15B . . 119.15(19) ?
C13B C14B H14B . . 119.4(14) ?
C15B C14B H14B . . 121.4(14) ?
C16B C15B C14B . . 120.41(19) ?
C16B C15B H15B . . 117.0(14) ?
C14B C15B H15B . . 122.5(14) ?
C15B C16B C11B . . 120.38(18) ?
C15B C16B H16B . . 120.7(14) ?
C11B C16B H16B . . 118.7(14) ?
O1B C17B H273 . . 106.0(19) ?
O1B C17B H272 . . 110.5(13) ?
H273 C17B H272 . . 111(2) ?
O1B C17B H271 . . 113.2(14) ?
H273 C17B H271 . . 107(2) ?
H272 C17B H271 . . 108.9(19) ?
O2B C18B H282 . . 111.3(16) ?
O2B C18B H281 . . 110.0(14) ?
H282 C18B H281 . . 109(2) ?
O2B C18B H283 . . 103.4(16) ?
H282 C18B H283 . . 110(2) ?
H281 C18B H283 . . 112(2) ?
C5B O1B C17B . . 118.11(16) ?
C7B O2B C18B . . 116.83(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C2A . 1.9168(19) ?
N1A C2A . 1.296(3) ?
N1A C9A . 1.374(3) ?
C2A C3A . 1.392(3) ?
C3A C4A . 1.388(3) ?
C3A H3A . 0.92(3) ?
C4A C10A . 1.422(3) ?
C4A C11A . 1.487(3) ?
C5A O1A . 1.364(2) ?
C5A C6A . 1.370(3) ?
C5A C10A . 1.440(3) ?
C6A C7A . 1.412(3) ?
C6A H6A . 0.98(2) ?
C7A C8A . 1.363(3) ?
C7A O2A . 1.364(2) ?
C8A C9A . 1.413(3) ?
C8A H8A . 0.93(3) ?
C9A C10A . 1.426(3) ?
C11A C12A . 1.395(3) ?
C11A C16A . 1.402(3) ?
C12A C13A . 1.387(3) ?
C12A H12A . 0.95(3) ?
C13A C14A . 1.379(3) ?
C13A H13A . 0.89(3) ?
C14A C15A . 1.389(3) ?
C14A H14A . 0.87(3) ?
C15A C16A . 1.379(3) ?
C15A H15A . 0.97(3) ?
C16A H16A . 0.93(2) ?
C17A O1A . 1.426(2) ?
C17A H171 . 0.99(2) ?
C17A H172 . 0.88(3) ?
C17A H173 . 0.95(3) ?
C18A O2A . 1.435(3) ?
C18A H181 . 0.90(3) ?
C18A H182 . 1.00(3) ?
C18A H183 . 0.99(3) ?
Br1B C2B . 1.9147(19) ?
N1B C2B . 1.302(3) ?
N1B C9B . 1.370(3) ?
C2B C3B . 1.393(3) ?
C3B C4B . 1.376(3) ?
C3B H3B . 0.97(3) ?
C4B C10B . 1.427(3) ?
C4B C11B . 1.497(3) ?
C5B O1B . 1.350(2) ?
C5B C6B . 1.369(3) ?
C5B C10B . 1.440(3) ?
C6B C7B . 1.419(3) ?
C6B H6B . 0.89(3) ?
C7B O2B . 1.362(2) ?
C7B C8B . 1.363(3) ?
C8B C9B . 1.414(3) ?
C8B H8B . 0.91(2) ?
C9B C10B . 1.420(3) ?
C11B C16B . 1.389(3) ?
C11B C12B . 1.399(3) ?
C12B C13B . 1.382(3) ?
C12B H12B . 0.92(2) ?
C13B C14B . 1.383(3) ?
C13B H13B . 0.89(3) ?
C14B C15B . 1.395(3) ?
C14B H14B . 0.92(2) ?
C15B C16B . 1.380(3) ?
C15B H15B . 0.96(3) ?
C16B H16B . 0.92(2) ?
C17B O1B . 1.435(2) ?
C17B H273 . 0.90(3) ?
C17B H272 . 1.05(3) ?
C17B H271 . 0.99(2) ?
C18B O2B . 1.432(3) ?
C18B H282 . 0.91(3) ?
C18B H281 . 0.94(3) ?
C18B H283 . 0.95(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16A H16A N1B 2_666 0.93(2) 2.59(2) 3.497(3) 167(2)
C16B H16B O2A 2_666 0.92(2) 2.54(2) 3.437(2) 163(2)
C17B H272 O2B 2_656 1.04(3) 2.57(3) 3.580(3) 164(2)
C12A H12A Cg1 2_566 0.95(3) 2.87(3) 3.762(2) 158(2)
